methyl 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxylate

• ChemBase编号: 691868
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: n1c(C(=O)OC)cncc1N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COC(=O)c1cncc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-24-18(23)13-7-19-8-17(20-13)21-5-4-12(14(22)9-21)11-2-3-15-16(6-11)26-10-25-15/h2-3,6-8,12,14,22H,4-5,9-10H2,1H3/t12-,14+/m0/s1
• InChIKey: ZQFIBKLEQQJTKH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxylate
• 别名: methyl 6-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.454604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.327202
• LogD (pH = 7.4): 1.3272024
• Log P: 1.3272024
• 摩尔折射率: 91.9766 cm^3
• 极化性: 35.267544 Å^3
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 4